1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one

C23H24N4O2 — CID 127028538

IUPAC1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2/c28-22(11-10-17-16-24-20-8-3-1-6-18(17)20)26-12-5-13-27(15-14-26)23-19-7-2-4-9-21(19)29-25-23/h1-4,6-9,16,24H,5,10-15H2
InChIKeySILJWKIDNNPKSG-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.98
Rot. Bonds4

About 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one

1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 127028538) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID127028538
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2/c28-22(11-10-17-16-24-20-8-3-1-6-18(17)20)26-12-5-13-27(15-14-26)23-19-7-2-4-9-21(19)29-25-23/h1-4,6-9,16,24H,5,10-15H2
InChIKeySILJWKIDNNPKSG-UHFFFAOYSA-N
XLogP3.98
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 127028538) is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is SILJWKIDNNPKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(11-10-17-16-24-20-8-3-1-6-18(17)20)26-12-5-13-27(15-14-26)23-19-7-2-4-9-21(19)29-25-23/h1-4,6-9,16,24H,5,10-15H2.
What are the key properties of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 388.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 127028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).